Fig 4.

The reference ligands used for model AADR.139 (A), AAADR.20 (B), AAADR.1 (C), and AAAR.2 (D). The insert of Fig 4D shows that model AADR.5 shared the same reference compound (N-isopropyl-2-((pyridin-3-ylmethyl)amino)thieno[3,2-d]pyrimidine-4-carboxamide) as model AAAR. 2. Hence, N-isopropyl-2-((pyridin-3-ylmethyl)amino)thieno[3,2-d]pyrimidine-4-carboxamide contained all five pharmacophore sites in model AAADR.1, as described in details in Results. Hydrogen bond acceptor was shown in magenta vector, hydrogen donor was shown in light blue vector, and aromatic residues were shown in brown ring.